#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/16/2011643.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2011643
loop_
_publ_author_name
'Kannan, S.'
'Shanmuga Sundara Raj, S.'
'Fun, Hoong-Kun'
_publ_section_title
;
Bis(1,3-diphenylpropane-1,3-dionato-O,O')(diphenyl sulfoxide-O)dioxouranium(VI)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e545
_journal_page_last               e546
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[U O2 (C15 H11 O2) (C12 H10 O1 S1)]'
_chemical_formula_sum            'C42 H32 O7 S U'
_chemical_formula_weight         918.77
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.4590(10)
_cell_angle_beta                 103.1720(10)
_cell_angle_gamma                96.0480(10)
_cell_formula_units_Z            2
_cell_length_a                   10.26730(10)
_cell_length_b                   10.3671(2)
_cell_length_c                   17.35960(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1775.57(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.718
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011643
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
U1 -.357701(19) .282103(19) -.258643(13) .03757(9) Uani d . 1 . . U
S1 -.57778(16) .50627(16) -.21490(10) .0496(4) Uani d . 1 . . S
O1 -.4648(4) .4795(4) -.2529(3) .0581(13) Uani d . 1 . . O
O2 -.1937(4) .4438(4) -.1776(3) .0573(13) Uani d . 1 . . O
O3 -.1572(4) .1947(4) -.2166(3) .0488(11) Uani d . 1 . . O
O4 -.5909(4) .2223(4) -.3301(3) .0456(11) Uani d . 1 . . O
O5 -.3897(5) .0672(4) -.3155(3) .0750(18) Uani d . 1 . . O
O6 -.3107(5) .3322(5) -.3447(3) .0564(12) Uani d . 1 . . O
O7 -.4076(5) .2374(5) -.1733(3) .0621(13) Uani d . 1 . . O
C1 -.5142(7) .6555(7) -.1484(4) .0528(17) Uani d . 1 . . C
C2 -.4695(8) .7691(9) -.1752(5) .072(2) Uani d . 1 . . C
H2A -.4744 .7724 -.2291 .087 Uiso calc R 1 . . H
C3 -.4173(9) .8783(9) -.1199(7) .088(3) Uani d . 1 . . C
H3A -.3844 .9552 -.1365 .105 Uiso calc R 1 . . H
C4 -.4138(10) .8735(12) -.0409(7) .097(4) Uani d . 1 . . C
H4A -.3820 .9479 -.0043 .116 Uiso calc R 1 . . H
C5 -.4569(10) .7591(13) -.0160(6) .094(3) Uani d . 1 . . C
H5A -.4493 .7530 .0379 .113 Uiso calc R 1 . . H
C6 -.5118(10) .6533(10) -.0719(5) .087(3) Uani d . 1 . . C
H6A -.5485 .5777 -.0556 .104 Uiso calc R 1 . . H
C7 -.6996(6) .5637(6) -.2890(4) .0465(16) Uani d . 1 . . C
C8 -.6729(6) .5966(6) -.3595(4) .0488(16) Uani d . 1 . . C
H8A -.5873 .5963 -.3688 .059 Uiso calc R 1 . . H
C9 -.7805(8) .6309(7) -.4169(5) .066(2) Uani d . 1 . . C
H9A -.7658 .6546 -.4648 .079 Uiso calc R 1 . . H
C10 -.9051(8) .6298(8) -.4028(6) .072(2) Uani d . 1 . . C
H10A -.9748 .6533 -.4412 .086 Uiso calc R 1 . . H
C11 -.9301(8) .5940(9) -.3323(6) .082(3) Uani d . 1 . . C
H11A -1.0164 .5920 -.3237 .099 Uiso calc R 1 . . H
C12 -.8287(8) .5622(8) -.2761(5) .064(2) Uani d . 1 . . C
H12A -.8451 .5390 -.2284 .077 Uiso calc R 1 . . H
C13 -.1022(6) .6741(5) -.0834(4) .0461(15) Uani d . 1 . . C
H13A -.1927 .6547 -.1100 .055 Uiso calc R 1 . . H
C14 -.0570(8) .7922(6) -.0337(5) .0601(19) Uani d . 1 . . C
H14A -.1179 .8501 -.0269 .072 Uiso calc R 1 . . H
C15 .0740(7) .8227(6) .0042(4) .0539(17) Uani d . 1 . . C
H15A .1041 .9025 .0359 .065 Uiso calc R 1 . . H
C16 .1632(7) .7354(7) -.0041(4) .0564(18) Uani d . 1 . . C
H16A .2536 .7555 .0226 .068 Uiso calc R 1 . . H
C17 .1190(6) .6185(6) -.0517(4) .0455(15) Uani d . 1 . . C
H17A .1799 .5596 -.0562 .055 Uiso calc R 1 . . H
C18 -.0144(5) .5865(5) -.0931(3) .0340(12) Uani d . 1 . . C
C19 -.0683(5) .4572(5) -.1431(3) .0357(12) Uani d . 1 . . C
C20 .0154(5) .3614(5) -.1500(3) .0367(13) Uani d . 1 . . C
H20A .1080 .3837 -.1301 .044 Uiso calc R 1 . . H
C21 -.0333(5) .2334(5) -.1855(3) .0346(12) Uani d . 1 . . C
C22 .0580(5) .1310(5) -.1843(3) .0336(12) Uani d . 1 . . C
C23 .1948(6) .1594(6) -.1812(4) .0450(15) Uani d . 1 . . C
H23A .2320 .2460 -.1784 .054 Uiso calc R 1 . . H
C24 .2765(6) .0622(6) -.1822(4) .0486(16) Uani d . 1 . . C
H24A .3675 .0831 -.1804 .058 Uiso calc R 1 . . H
C25 .2222(7) -.0659(7) -.1859(4) .0555(18) Uani d . 1 . . C
H25A .2769 -.1318 -.1869 .067 Uiso calc R 1 . . H
C26 .0862(7) -.0979(6) -.1883(4) .0535(17) Uani d . 1 . . C
H26A .0496 -.1844 -.1902 .064 Uiso calc R 1 . . H
C27 .0069(6) .0011(5) -.1878(4) .0427(14) Uani d . 1 . . C
H27A -.0842 -.0202 -.1898 .051 Uiso calc R 1 . . H
C28 -.4794(6) -.2066(6) -.4666(4) .0434(14) Uani d . 1 . . C
H28A -.5470 -.1766 -.5033 .052 Uiso calc R 1 . . H
C29 -.4304(8) -.3212(7) -.4871(5) .0600(19) Uani d . 1 . . C
H29A -.4638 -.3668 -.5377 .072 Uiso calc R 1 . . H
C30 -.3329(8) -.3676(7) -.4330(5) .065(2) Uani d . 1 . . C
H30A -.3024 -.4460 -.4467 .078 Uiso calc R 1 . . H
C31 -.2788(7) -.2984(7) -.3574(5) .069(2) Uani d . 1 . . C
H31A -.2128 -.3299 -.3204 .083 Uiso calc R 1 . . H
C32 -.3255(6) -.1822(6) -.3387(4) .0548(18) Uani d . 1 . . C
H32A -.2875 -.1334 -.2893 .066 Uiso calc R 1 . . H
C33 -.4282(5) -.1364(5) -.3920(4) .0386(13) Uani d . 1 . . C
C34 -.4784(6) -.0129(5) -.3666(4) .0399(13) Uani d . 1 . . C
C35 -.6097(5) .0072(5) -.3921(3) .0390(13) Uani d . 1 . . C
H35A -.6677 -.0576 -.4283 .047 Uiso calc R 1 . . H
C36 -.6637(6) .1189(6) -.3675(3) .0384(13) Uani d . 1 . . C
C37 -.8120(5) .1186(5) -.3846(3) .0354(12) Uani d . 1 . . C
C38 -.8661(6) .2354(6) -.3875(4) .0456(15) Uani d . 1 . . C
H38A -.8093 .3134 -.3825 .055 Uiso calc R 1 . . H
C39 -1.0051(7) .2376(7) -.3977(4) .0574(19) Uani d . 1 . . C
H39A -1.0409 .3163 -.4002 .069 Uiso calc R 1 . . H
C40 -1.0879(6) .1222(8) -.4039(4) .0564(18) Uani d . 1 . . C
H40A -1.1801 .1228 -.4093 .068 Uiso calc R 1 . . H
C41 -1.0357(6) .0067(7) -.4022(4) .0536(17) Uani d . 1 . . C
H41A -1.0928 -.0712 -.4078 .064 Uiso calc R 1 . . H
C42 -.8992(6) .0046(6) -.3923(4) .0445(14) Uani d . 1 . . C
H42A -.8650 -.0749 -.3908 .053 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
U1 .02418(12) .02839(12) .05183(16) .00718(8) -.00491(9) -.00649(9)
S1 .0441(9) .0482(9) .0605(11) .0140(7) .0138(7) .0155(8)
O1 .032(2) .051(3) .085(4) .015(2) .004(2) -.008(2)
O2 .031(2) .033(2) .090(4) .0091(18) -.015(2) -.019(2)
O3 .024(2) .035(2) .074(3) .0074(17) -.0112(18) -.007(2)
O4 .025(2) .037(2) .064(3) .0080(17) -.0079(18) -.0065(19)
O5 .040(3) .036(2) .121(5) .011(2) -.025(3) -.030(3)
O6 .052(3) .062(3) .053(3) .010(2) .008(2) .006(2)
O7 .044(3) .067(3) .064(3) .006(2) -.006(2) -.003(2)
C1 .050(4) .060(4) .050(4) .029(3) .006(3) .006(3)
C2 .061(5) .083(6) .065(5) .017(4) .005(4) -.012(5)
C3 .057(5) .074(6) .124(9) .024(5) .006(5) -.002(6)
C4 .072(6) .116(9) .086(8) .033(6) .003(5) -.045(7)
C5 .082(7) .139(10) .048(5) .006(7) .005(4) -.016(6)
C6 .094(7) .099(7) .057(6) .004(6) .001(5) .012(5)
C7 .044(4) .034(3) .057(4) .017(3) .000(3) -.004(3)
C8 .039(3) .050(4) .057(4) .007(3) .012(3) .005(3)
C9 .067(5) .066(5) .060(5) .010(4) .004(4) .016(4)
C10 .057(5) .067(5) .087(6) .027(4) -.002(4) .009(5)
C11 .038(4) .081(6) .126(8) .020(4) .017(5) -.009(6)
C12 .066(5) .069(5) .069(5) .018(4) .034(4) .008(4)
C13 .037(3) .030(3) .068(4) .001(2) .011(3) .000(3)
C14 .058(5) .042(4) .081(5) .008(3) .022(4) -.006(3)
C15 .064(5) .038(3) .052(4) -.013(3) .013(3) -.008(3)
C16 .048(4) .050(4) .056(4) -.011(3) -.005(3) -.006(3)
C17 .037(3) .044(3) .050(4) .005(3) .003(3) -.003(3)
C18 .033(3) .029(3) .039(3) .000(2) .009(2) .006(2)
C19 .031(3) .029(3) .043(3) .001(2) .001(2) .006(2)
C20 .020(3) .036(3) .049(3) .001(2) .001(2) .003(3)
C21 .029(3) .034(3) .039(3) .006(2) .003(2) .008(2)
C22 .031(3) .034(3) .035(3) .008(2) .005(2) -.001(2)
C23 .032(3) .047(3) .055(4) .010(3) .006(3) .005(3)
C24 .027(3) .061(4) .054(4) .013(3) .002(3) .001(3)
C25 .049(4) .059(4) .060(4) .033(3) .006(3) .005(3)
C26 .060(4) .039(3) .066(5) .019(3) .018(3) .010(3)
C27 .038(3) .028(3) .062(4) .005(2) .012(3) .003(3)
C28 .049(4) .038(3) .045(4) .006(3) .013(3) .005(3)
C29 .073(5) .047(4) .064(5) .007(4) .028(4) -.006(3)
C30 .064(5) .046(4) .090(6) .018(4) .029(4) -.005(4)
C31 .040(4) .059(4) .105(7) .023(3) .007(4) -.004(4)
C32 .035(3) .052(4) .069(5) .009(3) .004(3) -.015(3)
C33 .030(3) .032(3) .057(4) .002(2) .018(3) .003(3)
C34 .038(3) .028(3) .049(4) -.001(2) .006(3) .001(2)
C35 .024(3) .040(3) .045(3) .002(2) -.001(2) -.007(3)
C36 .032(3) .044(3) .037(3) .003(2) .004(2) .002(3)
C37 .032(3) .042(3) .027(3) .003(2) -.001(2) .001(2)
C38 .034(3) .042(3) .053(4) .004(3) .000(3) -.003(3)
C39 .046(4) .061(4) .060(4) .024(3) -.005(3) .006(3)
C40 .027(3) .088(5) .048(4) .008(3) .003(3) -.007(4)
C41 .038(4) .059(4) .060(4) -.006(3) .011(3) -.001(3)
C42 .039(3) .039(3) .052(4) -.001(3) .009(3) .000(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 O7 . 1.760(6) ?
U1 O6 . 1.776(5) ?
U1 O5 . 2.308(4) ?
U1 O3 . 2.329(3) ?
U1 O2 . 2.345(4) ?
U1 O4 . 2.417(4) ?
U1 O1 . 2.427(4) ?
S1 O1 . 1.496(5) y
S1 C7 . 1.773(6) y
S1 C1 . 1.804(7) y
O2 C19 . 1.277(6) y
O3 C21 . 1.269(6) y
O4 C36 . 1.268(6) y
O5 C34 . 1.280(6) y
C1 C6 . 1.325(11) ?
C1 C2 . 1.378(11) ?
C2 C3 . 1.386(12) ?
C3 C4 . 1.368(14) ?
C4 C5 . 1.365(14) ?
C5 C6 . 1.371(12) ?
C7 C8 . 1.379(9) ?
C7 C12 . 1.393(10) ?
C8 C9 . 1.410(9) ?
C9 C10 . 1.355(12) ?
C10 C11 . 1.383(12) ?
C11 C12 . 1.347(11) ?
C13 C18 . 1.370(8) ?
C13 C14 . 1.398(9) ?
C14 C15 . 1.345(10) ?
C15 C16 . 1.374(10) ?
C16 C17 . 1.371(8) ?
C17 C18 . 1.383(8) ?
C18 C19 . 1.504(7) ?
C19 C20 . 1.394(7) ?
C20 C21 . 1.398(7) ?
C21 C22 . 1.486(7) ?
C22 C27 . 1.384(8) ?
C22 C23 . 1.392(8) ?
C23 C24 . 1.379(8) ?
C24 C25 . 1.375(10) ?
C25 C26 . 1.392(10) ?
C26 C27 . 1.376(8) ?
C28 C33 . 1.383(8) ?
C28 C29 . 1.384(9) ?
C29 C30 . 1.370(11) ?
C30 C31 . 1.397(11) ?
C31 C32 . 1.380(9) ?
C32 C33 . 1.393(8) ?
C33 C34 . 1.496(7) ?
C34 C35 . 1.365(7) ?
C35 C36 . 1.407(8) ?
C36 C37 . 1.483(8) ?
C37 C42 . 1.381(8) ?
C37 C38 . 1.385(8) ?
C38 C39 . 1.401(9) ?
C39 C40 . 1.374(10) ?
C40 C41 . 1.362(9) ?
C41 C42 . 1.376(8) ?